ChemSpider 2D Image | [2-(2-Oxo-1-pyrrolidinyl)ethyl][(2-oxo-1-pyrrolidinyl)methyl]phosphinic acid | C11H19N2O4P

[2-(2-Oxo-1-pyrrolidinyl)ethyl][(2-oxo-1-pyrrolidinyl)methyl]phosphinic acid

  • Molecular FormulaC11H19N2O4P
  • Average mass274.253 Da
  • Monoisotopic mass274.108246 Da
  • ChemSpider ID587183

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[2-(2-Oxo-1-pyrrolidinyl)ethyl][(2-oxo-1-pyrrolidinyl)methyl]phosphinic acid [ACD/IUPAC Name]
[2-(2-Oxo-1-pyrrolidinyl)ethyl][(2-oxo-1-pyrrolidinyl)methyl]phosphinsäure [German] [ACD/IUPAC Name]
Acide [2-(2-oxo-1-pyrrolidinyl)éthyl][(2-oxo-1-pyrrolidinyl)méthyl]phosphinique [French] [ACD/IUPAC Name]
Phosphinic acid, P-[2-(2-oxo-1-pyrrolidinyl)ethyl]-P-[(2-oxo-1-pyrrolidinyl)methyl]- [ACD/Index Name]
[2-(2-Oxo-pyrrolidin-1-yl)-ethyl]-(2-oxo-pyrrolidin-1-ylmethyl)-phosphinic acid
[2-(2-oxopyrrolidin-1-yl)ethyl][(2-oxopyrrolidin-1-yl)methyl]phosphinic acid
1-(2-{[(2-oxopyrrolidinyl)methyl](hydroxyphosphoryl)}ethyl)pyrrolidin-2-one
2-(2-OXOPYRROLIDIN-1-YL)ETHYL((2-OXOPYRROLIDIN-1-YL)METHYL)PHOSPHINIC ACID

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1385/0061920 [DBID]
EU-0084755 [DBID]
ZINC00036739 [DBID]
ZINC03663319 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 653.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±6.0 kJ/mol
Flash Point: 349.0±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -4.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 204.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.422e+004
       log Kow used: -2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -15.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0373
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4161
   Biowin6 (MITI Non-Linear Model):   0.2865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9418
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 13.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  7.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6952 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2712
      Log Koc:  3.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+014  hours   (5.351E+012 days)
    Half-Life from Model Lake : 1.401E+015  hours   (5.837E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21e-007       4.87         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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